Superionicity of 
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 in 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaH</mml:mi><mml:mn>10</mml:mn></mml:msub></mml:math>
 superhydride

Caussé, Maélie; Geneste, Grégory; Loubeyre, P.

doi:10.1103/physrevb.107.l060301

Cited by 9 publications

(3 citation statements)

References 41 publications

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“…is regarded as that with a Frenkel defect since the middle H atom in H3 − is in the interstitial site. A similar H migration mechanism is also reported in LaH10 (39). Here, H atoms form H dimers (or two H atoms in interstitial sites) to form vacancy sites.…”

Section: Such H − Migration Via H3supporting

confidence: 75%

Surface Melting Promoted by Hydrogenation: Guidelines for Superhydride Synthesis

Sato,

Conway,

Zhang

et al. 2024

Preprint

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The synthesis of new superhydrides with high superconducting Tc is challenging owing to the high temperatures and pressures required. Herein, we use machine-learning potential molecular dynamics simulations to investigate the initial stages of superhydride formation in calcium hydrides. Upon contact with high-pressure H2, the surface of CaH2 melts, leading to CaH4 formation. This surface melting, facilitated by the negative enthalpy of the hydrogenation reaction, proceeds via a liquid CaH4 intermediate state. Our findings show that surface melting becomes more favorable than the melting of the superhydride bulk under high pressure, reducing the activation energy required for hydrogenation. From these thermodynamics, we propose superhydride synthesis guidelines based on bulk properties: superhydride melting temperature and pressure-dependent hydrogenation enthalpy, readily determined through supplementary calculations during structure prediction workflows.

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Section: Such H − Migration Via H3supporting

confidence: 75%

Surface Melting Promoted by Hydrogenation: Guidelines for Superhydride Synthesis

Sato,

Conway,

Zhang

et al. 2024

Preprint

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“…These polyhydrides are stabilized by the electric field of cesium and rubidium ions separated via a mobile shell of hydrogen. As it has been shown in experiments with BaH 2 , [ 37 ] SrH 5.75 , [ 7 ] and by molecular dynamics simulations of H 3 Cl [ 38 ] and LaH 10 , [ 50,51 ] hydrogen in such polyhydrides has very high diffusivity causing significant ionic conductivity and even superionicity, probably exceeding that of BaH 2 . [ 37 ]…”

Section: Discussionmentioning

confidence: 95%

Raisins in a Hydrogen Pie: Ultrastable Cesium and Rubidium Polyhydrides

Zhou,

Semenok,

Galasso

et al. 2024

Advanced Energy Materials

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A new method for synthesis of metal polyhydrides via high‐pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells is proposed. Within this approach, molecular semiconducting cesium (P4/nmm‐CsH7, P1‐CsH15+x) and rubidium (RbH9‐x) polyhydrides with a very high hydrogen content reaching 93 at.% are synthesized. Preservation of CsH7 at near ambient conditions, confirmed both experimentally and theoretically, represents a significant advance in the stabilization of hydrogen‐rich compounds. In addition, two crystalline modifications of RbH9‐x with pseudohexagonal and pseudotetragonal structures identified by synchrotron X‐ray diffraction, and Raman measurements are synthesized. Both phases are stable at 8–10 GPa. This is an unprecedentedly low stabilization pressure for polyhydrides. These discoveries open up possibilities for modifying existing hydrogen storage materials to increase their efficiency.

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“…The combination of high temperature and pressure can create induce dynamic properties in materials, including superionic and plastic states. [1][2][3]22,23 Achieving these conditions in experimental environments is challenging. Therefore, first-principles calculations and molecular dynamics (MD) simulations are crucial to explore the state and properties of matter under such extreme conditions.…”

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confidence: 99%

Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li–Ge Compounds

Wang,

Tang,

Sun

et al. 2024

ACS Materials Lett.

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A systematic prediction of crystal structures of the Li x Ge (x = 1−8) system is performed using a combination of structure prediction and ab initio calculations coupled with deep learning methods. The structural features are discussed in terms of high-coordination and layered structures. The Dirac cones, flat bands, and van Hove singularities in the Kagome lattice formed by interstitial quasi-atoms, Li, and Ge atoms are explored. The superconductivity of the Li 5 Ge-P6/mmm is also predicted at 0−100 GPa. The deep learning simulations revealed that the Ge atoms in the Li 5 Ge-P6/mmm remained solid at 0 GPa and 400 K, while the Li atoms melted and entered a superionic state. Finally, the P-T phase diagram of Li 5 Ge-P6/mmm is presented at pressures from 0 to 100 GPa. Our results indicate that the layered and high coordination structures in Li-rich compounds provide an excellent platform for understanding the abundant physical properties and their coexistence.

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Superionicity of Hδ− in LaH10 superhydride

Cited by 9 publications

References 41 publications

Surface Melting Promoted by Hydrogenation: Guidelines for Superhydride Synthesis

Surface Melting Promoted by Hydrogenation: Guidelines for Superhydride Synthesis

Raisins in a Hydrogen Pie: Ultrastable Cesium and Rubidium Polyhydrides

Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li–Ge Compounds

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